N-(1,3-dihydroxypropan-2-yl)-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 529786
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: n12c(C(=O)NC(CO)CO)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: OCC(NC(=O)c1csc2n1cc(n2)c1ccccc1C)CO
• InChI: InChI=1S/C16H17N3O3S/c1-10-4-2-3-5-12(10)13-6-19-14(9-23-16(19)18-13)15(22)17-11(7-20)8-21/h2-6,9,11,20-21H,7-8H2,1H3,(H,17,22)
• InChIKey: SBZSEIXLLBDURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxypropan-2-yl)-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(1,3-dihydroxypropan-2-yl)-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)ethyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.56392
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0120277
• LogD (pH = 7.4): 1.0136081
• Log P: 1.0136284
• 摩尔折射率: 99.4252 cm^3
• 极化性: 34.307655 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.66
• LOG S: -3.89
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5